2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C23H23ClN4O2 — CID 19581353

IUPAC2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCCOc1cc(Cl)c(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OCC
InChIInChI=1S/C23H23ClN4O2/c1-3-29-19-9-16(18(24)10-20(19)30-4-2)21-15-8-6-5-7-14(15)17(11-25)22(28)23(21,12-26)13-27/h7,9-10,15,21H,3-6,8,28H2,1-2H3
InChIKeyHKQFZJVTHHUXIR-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.73
Rot. Bonds5

About 2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 19581353) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID19581353
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCCOc1cc(Cl)c(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OCC
InChIInChI=1S/C23H23ClN4O2/c1-3-29-19-9-16(18(24)10-20(19)30-4-2)21-15-8-6-5-7-14(15)17(11-25)22(28)23(21,12-26)13-27/h7,9-10,15,21H,3-6,8,28H2,1-2H3
InChIKeyHKQFZJVTHHUXIR-UHFFFAOYSA-N
XLogP4.73
TPSA115.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 19581353) is 2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is CCOc1cc(Cl)c(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OCC.
What is the InChIKey of 2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is HKQFZJVTHHUXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-3-29-19-9-16(18(24)10-20(19)30-4-2)21-15-8-6-5-7-14(15)17(11-25)22(28)23(21,12-26)13-27/h7,9-10,15,21H,3-6,8,28H2,1-2H3.
What are the key properties of 2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 422.92 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 19581353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).